MMsINC Database Search


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MMsINC code: MMs00721949

Type: Neutral
Formula: C₁₇H₁₉N₃O₂S

SMILES:

S=C(Nc1cc(ccc1O)C(CC)C)NC(=O)c1cccnc1

InChI:

InChI=1/C17H19N3O2S/c1-3-11(2)12-6-7-15(21)14(9-12)19-17(23)20-16(22)13-5-4-8-18-10-13/h4-11,21H,3H2,1-2H3,(H2,19,20,22,23)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.164 kcal/mol

Physical Properties
Molecular Weight: 329.424 g/mol	logS: -5.21785	SlogP: 3.4275	Reactive groups: 0

Topological Properties
Globularity: 0.0437134	Sterimol/B1: 2.27643	Sterimol/B2: 2.34191	Sterimol/B3: 4.72603
Sterimol/B4: 7.61339	Sterimol/L: 18.0778

Surface and Volume Properties
Accessible surface: 582.395	Positive charged surface: 379.079	Negative charged surface: 203.317	Volume: 313.625
Hydrophobic surface: 378.545	Hydrophilic surface: 203.85

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.